propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate

C21H27N5O6S — CID 135566614

IUPACpropan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(=O)OC(C)C)ccc3OCC)nc12
InChIInChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27)
InChIKeyRGTRFWTZGHUUBF-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.50
Rot. Bonds8

About propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate

propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate (PubChem CID 135566614) has the molecular formula C21H27N5O6S and a molecular weight of 477.54 g/mol. Its IUPAC name is propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
PubChem CID135566614
Molecular FormulaC21H27N5O6S
Molecular Weight477.54 g/mol
Exact Mass477.17
IUPAC Namepropan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate
SMILESCCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(=O)OC(C)C)ccc3OCC)nc12
InChIInChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27)
InChIKeyRGTRFWTZGHUUBF-UHFFFAOYSA-N
XLogP2.50
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate?
The IUPAC name of propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate (CID 135566614) is propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate.
What is the SMILES notation for propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate?
The canonical SMILES for propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)NC(=O)OC(C)C)ccc3OCC)nc12.
What is the InChIKey of propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate?
The InChIKey is RGTRFWTZGHUUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6S/c1-6-8-15-17-18(26(5)24-15)20(27)23-19(22-17)14-11-13(9-10-16(14)31-7-2)33(29,30)25-21(28)32-12(3)4/h9-12H,6-8H2,1-5H3,(H,25,28)(H,22,23,27).
What are the key properties of propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate?
propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate has a molecular weight of 477.54 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylcarbamate is sourced from PubChem (CID 135566614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).